Chemical : 2,4-Dimethylpenta-1,3-diene
Casrn : 1000-86-8 |
MolName : 2,4-Dimethylpenta-1,3-diene |
MolecularFormula : C7H12 |
Smiles : CC(C)=CC(C)=C |
InChI : InChI=1S/C7H12/c1-6(2)5-7(3)4/h5H,1H2,2-4H3 |
InChIK : CMSUNVGIWAFNBG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5784d21a8d6b85b7 |
TotalMolweight : 96.1723 |
Molweight : 96.1723 |
MonoisotopicMass : 96.0939 |
CLogP : 3.1155 |
CLogS : -1.753 |
TotalSurfaceArea : 97.74 |
Druglikeness : -10.397 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.44202 |
Molecular Complexity : 0.59725 |
Fragments : 1 |
Non HAtoms : 7 |
Rotatable Bond : 1 |
Sp3Atoms : 3 |
Symmetricatoms : 1 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |